[1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium

C41H33NO3P+ — CID 18978884

IUPAC[1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C41H33NO3P/c43-40-39(46(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36)28-29-42(40)33-26-27-37-38(30-33)45-41(44-37,31-16-6-1-7-17-31)32-18-8-2-9-19-32/h1-27,30,39H,28-29H2/q+1
InChIKeySFHNMDWDPYJAND-UHFFFAOYSA-N
MW618.69 g/mol
LogP7.46
Rot. Bonds7

About [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium

[1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium (PubChem CID 18978884) has the molecular formula C41H33NO3P+ and a molecular weight of 618.69 g/mol. Its IUPAC name is [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
PubChem CID18978884
Molecular FormulaC41H33NO3P+
Molecular Weight618.69 g/mol
Exact Mass618.22
IUPAC Name[1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C41H33NO3P/c43-40-39(46(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36)28-29-42(40)33-26-27-37-38(30-33)45-41(44-37,31-16-6-1-7-17-31)32-18-8-2-9-19-32/h1-27,30,39H,28-29H2/q+1
InChIKeySFHNMDWDPYJAND-UHFFFAOYSA-N
XLogP7.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The IUPAC name of [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium (CID 18978884) is [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium.
What is the SMILES notation for [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The canonical SMILES for [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium is O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The InChIKey is SFHNMDWDPYJAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO3P/c43-40-39(46(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36)28-29-42(40)33-26-27-37-38(30-33)45-41(44-37,31-16-6-1-7-17-31)32-18-8-2-9-19-32/h1-27,30,39H,28-29H2/q+1.
What are the key properties of [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
[1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium has a molecular weight of 618.69 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-diphenyl-1,3-benzodioxol-5-yl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium is sourced from PubChem (CID 18978884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).